1-(4-ethoxy-3-methoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206066
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(c(c2)OC)OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O4/c1-3-30-19-9-8-14(12-20(19)29-2)21-22-16(15-6-4-5-7-17(15)25-22)13-18(26-21)23(28)24-10-11-27/h4-9,12-13,25,27H,3,10-11H2,1-2H3,(H,24,28)
• InChIKey: CDZIERPLECNEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-methoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-ethoxy-3-methoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261976
• PubChem CID: 5582214

CALCULATED PROPERTIES

• Acid pKa: 12.380629
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7178137
• LogD (pH = 7.4): 2.717815
• Log P: 2.717819
• Molar Refractivity: 113.6499 cm^3
• Polarizability: 47.15548 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds